Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/44348
DC FieldValueLanguage
dc.contributor.authorPatrício, M.-
dc.contributor.authorSantos, J. L.-
dc.contributor.authorPatrício, F.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2017-11-13T13:14:28Z-
dc.date.available2017-11-13T13:14:28Z-
dc.date.issued2013-
dc.identifier10.1007/s10910-013-0173-4-
dc.identifier.issn0259-9791 (Print), 1572-8897 (online)por
dc.identifier.urihttp://hdl.handle.net/10316/44348-
dc.description.abstractThe use of the theory of splines to approximate the potential energy surface in molecular dynamics is examined. It is envisaged that such an approximation should be able to accurately capture the potentials’ behavior and be computationally cost effective, both for one-dimensional and n-dimensional problems with n arbitrary. In this regard, the problem of dimensionality is pinpointed, with shape-preserving splines emerging as a viable alternative for fitting surfaces in multidimensional spaces. An algorithm is also presented to allow the use of non-uniform meshes with high accuracy fitting and less interpolation points.por
dc.language.isoengpor
dc.publisherSpringer International Publishingpor
dc.rightsopenAccesspor
dc.subjectSplines, Shape-preserving splines, Potential energy surfacespor
dc.titleRoadmap to spline-fitting potentials in high dimensionspor
dc.typearticle-
degois.publication.firstPage1729por
degois.publication.lastPage1746por
degois.publication.issue7por
degois.publication.titleJournal of Mathematical Chemistrypor
dc.relation.publisherversionhttps://link.springer.com/article/10.1007/s10910-013-0173-4por
dc.peerreviewedyespor
dc.identifier.doi10.1007/s10910-013-0173-4por
degois.publication.volume51por
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.parentresearchunitFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:I&D CMUC - Artigos em Revistas Internacionais
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